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MMsINC code: MMs01030529

Type: Ionized
Formula: C₁₉H₂₀N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1c2c(n(C)c1C(=O)[O-])c
ccc2

InChI:

InChI=1/C19H21N3O4S/c1-22-17-5-3-2-4-15(17)16(18(22)19(23)24)12-21-11-10-13-6-8-14(9-7-13)27(20,25)26/h2-9,21H,10-12H2,1H3,(H3,20,23,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.47203 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.74804	SlogP: 0.44507	Reactive groups: 0

Topological Properties
Globularity: 0.0284965	Sterimol/B1: 2.84355	Sterimol/B2: 3.11863	Sterimol/B3: 4.06056
Sterimol/B4: 7.75159	Sterimol/L: 19.8777

Surface and Volume Properties
Accessible surface: 634.255	Positive charged surface: 342.173	Negative charged surface: 286.129	Volume: 348.125
Hydrophobic surface: 443.096	Hydrophilic surface: 191.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01030528
CHEMDIV-ZINC06803379